GenIce: Hydrogen-Disordered Ice Generator

Masakazu Matsumoto; Takuma Yagasaki; Hideki Tanaka

doi:10.1002/jcc.25077

GenIce: Hydrogen-Disordered Ice Generator

Masakazu Matsumoto, Takuma Yagasaki, Hideki Tanaka

Research Institute for Interdisciplinary Science

Research output: Contribution to journal › Article › peer-review

103 Citations (Scopus)

Abstract

GenIce is an efficient and user-friendly tool to generate hydrogen-disordered ice structures. It makes ice and clathrate hydrate structures in various file formats. More than 100 kinds of structures are preset. Users can install their own crystal structures, guest molecules, and file formats as plugins. The algorithm certifies that the generated structures are completely randomized hydrogen-disordered networks obeying the ice rule with zero net polarization.

Original language	English
Journal	Journal of Computational Chemistry
Volume	39
Issue number	1
DOIs	https://doi.org/10.1002/jcc.25077
Publication status	Accepted/In press - Jan 5 2018

Keywords

Clathrate hydrates
Hydrogen-disordered ice
Ice polymorphs
Lattice generator
Zeolite

ASJC Scopus subject areas

Chemistry(all)
Computational Mathematics

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10.1002/jcc.25077

Cite this

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abstract = "GenIce is an efficient and user-friendly tool to generate hydrogen-disordered ice structures. It makes ice and clathrate hydrate structures in various file formats. More than 100 kinds of structures are preset. Users can install their own crystal structures, guest molecules, and file formats as plugins. The algorithm certifies that the generated structures are completely randomized hydrogen-disordered networks obeying the ice rule with zero net polarization.",

keywords = "Clathrate hydrates, Hydrogen-disordered ice, Ice polymorphs, Lattice generator, Zeolite",

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KW - Ice polymorphs

KW - Lattice generator

KW - Zeolite

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GenIce: Hydrogen-Disordered Ice Generator

Abstract

Keywords

ASJC Scopus subject areas

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